Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 6-O-alpha-L-arabinopyranosyl-alpha-D-glucopyranoside
CC(=CCC/C(=C\CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O)/C)C
InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-/t13-,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1
IEGFOTASSBZIBZ-GBDWJUQUSA-N
CSID:4946321, http://www.chemspider.com/Chemical-Structure.4946321.html (accessed 23:22, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.42 (Adapted Stein & Brown method) Melting Pt (deg C): 271.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-018 (Modified Grain method) Subcooled liquid VP: 1.18E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 218.3 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-020 atm-m3/mole Group Method: 1.58E-037 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.245E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -17.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0970 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1332 (weeks ) Biowin4 (Primary Survey Model) : 3.9384 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6935 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5569 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.57E-013 Pa (1.18E-015 mm Hg) Log Koa (Koawin est ): 18.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+007 Octanol/air (Koa) model: 1.44E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.0648 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.188 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.99 (estimated) Volatilization from Water: Henry LC: 4.07E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.047E+016 hours (1.269E+015 days) Half-Life from Model Lake : 3.324E+017 hours (1.385E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00125 0.234 1000 Water 35 360 1000 Soil 64.9 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 593 hr
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